MMsINC Database Search


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MMsINC code: MMs02177806

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

[nH]1c2c(cc1-c1ccccc1)cc1cc([nH]c1c2)-c1ccccc1

InChI:

InChI=1/C22H16N2/c1-3-7-15(8-4-1)19-12-17-11-18-13-20(16-9-5-2-6-10-16)24-22(18)14-21(17)23-19/h1-14,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3539 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.75504	SlogP: 5.9832	Reactive groups: 0

Topological Properties
Globularity: 2.87153e-07	Sterimol/B1: 2.09924	Sterimol/B2: 2.10154	Sterimol/B3: 3.8027
Sterimol/B4: 4.13373	Sterimol/L: 20.3211

Surface and Volume Properties
Accessible surface: 578.479	Positive charged surface: 280.956	Negative charged surface: 286.882	Volume: 316
Hydrophobic surface: 533.249	Hydrophilic surface: 45.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.